GENERAL INFO

Title: 000280509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Cl2NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1548.74053505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0555 -1.6013 0.0000 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3108 -115.0757 -114.9751 -3.1101 0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1548.74051586 Eh
Zero-point correction 0.164915 Eh
Thermal correction to Energy 0.178144 Eh
Thermal correction to Enthalpy 0.179088 Eh
Thermal correction to Gibbs Free Energy 0.124236 Eh
Sum of electronic and zero-point Energies -1548.575601 Eh
Sum of electronic and thermal Energies -1548.562372 Eh
Sum of electronic and thermal Enthalpies -1548.561428 Eh
Sum of electronic and thermal Free Energies -1548.616280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9120 -1.6865 0.0000 1.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9184 -116.3782 -114.9767 3.2395 0.0001 0.0002

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